Parahigginol A

Details

• Internal ID: 33c7ef83-b9ff-4e7d-9fdb-2daf5809a46b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-(4-hydroxy-6-methylheptan-2-yl)-5-methylphenol
• InChI: InChI=1S/C15H24O2/c1-10(2)7-13(16)9-12(4)14-6-5-11(3)8-15(14)17/h5-6,8,10,12-13,16-17H,7,9H2,1-4H3
• InChI Key: BBLXPOXTPCPOJY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₂
• Molecular Weight: 236.35 g/mol
• Exact Mass: 236.177630004 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.60
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

• CHEMBL452937

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.9219	92.19%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8365	83.65%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.9205	92.05%
OATP1B3 inhibitior	+	0.9440	94.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8316	83.16%
P-glycoprotein inhibitior	-	0.9738	97.38%
P-glycoprotein substrate	-	0.8588	85.88%
CYP3A4 substrate	-	0.6593	65.93%
CYP2C9 substrate	+	0.6176	61.76%
CYP2D6 substrate	+	0.4237	42.37%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	-	0.7910	79.10%
CYP2C19 inhibition	-	0.6948	69.48%
CYP2D6 inhibition	-	0.7591	75.91%
CYP1A2 inhibition	+	0.6483	64.83%
CYP2C8 inhibition	-	0.9034	90.34%
CYP inhibitory promiscuity	-	0.5942	59.42%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6332	63.32%
Carcinogenicity (trinary)	Non-required	0.6944	69.44%
Eye corrosion	-	0.7138	71.38%
Eye irritation	-	0.5704	57.04%
Skin irritation	-	0.6068	60.68%
Skin corrosion	-	0.5846	58.46%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4073	40.73%
Micronuclear	-	0.8741	87.41%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.9208	92.08%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.8043	80.43%
Acute Oral Toxicity (c)	III	0.7689	76.89%
Estrogen receptor binding	-	0.8384	83.84%
Androgen receptor binding	-	0.6422	64.22%
Thyroid receptor binding	+	0.5629	56.29%
Glucocorticoid receptor binding	-	0.7056	70.56%
Aromatase binding	-	0.7010	70.10%
PPAR gamma	-	0.7631	76.31%
Honey bee toxicity	-	0.9725	97.25%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8817	88.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	90.09%	90.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.64%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.20%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.18%	95.56%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.25%	97.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.11%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.30%	90.71%
CHEMBL4208	P20618	Proteasome component C5	84.36%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.03%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	82.79%	93.18%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.78%	89.62%
CHEMBL1907	P15144	Aminopeptidase N	80.55%	93.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.27%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10704992
• LOTUS: LTS0223603
• wikiData: Q104922841